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All results from a given calculation for K2 (Potassium diatomic)

using model chemistry: HSEh1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HSEh1PBE/TZVP
 hartrees
Energy at 0K-1199.534520
Energy at 298.15K-1199.535837
HF Energy-1199.534520
Nuclear repulsion energy47.519802
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 88 85 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 44.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 42.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/TZVP
B
0.05354

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 2.010
K2 0.000 0.000 -2.010

Atom - Atom Distances (Å)
  K1 K2
K14.0201
K24.0201

picture of Potassium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.000      
2 K 0.000      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -43.266 0.000 0.000
y 0.000 -43.266 0.000
z 0.000 0.000 -22.371
Traceless
 xyz
x -10.448 0.000 0.000
y 0.000 -10.448 0.000
z 0.000 0.000 20.895
Polar
3z2-r241.790
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 43.544 0.000 0.000
y 0.000 43.544 0.000
z 0.000 0.000 104.778


<r2> (average value of r2) Å2
<r2> 176.202
(<r2>)1/2 13.274